Found 1851 results

Search term: MF = 'C_{20}H_{19}NO_{4}S'
ChemSpider 2D Image | MFCD06656463 | C20H19NO4S

MFCD06656463

  • Molecular FormulaC20H19NO4S
  • Average mass369.434 Da
  • Monoisotopic mass369.103485 Da
  • ChemSpider ID2036894

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3R)-4-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-thiomorpholincarbonsäure [German] [ACD/IUPAC Name]
(3R)-4-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-thiomorpholinecarboxylic acid [ACD/IUPAC Name]
(3R)-4-{[(9H-FLUOREN-9-YL)METHOXY]CARBONYL}THIOMORPHOLINE-3-CARBOXYLIC ACID
(R)-Fmoc-3-carboxythiomorpholine
3,4-Thiomorpholinedicarboxylic acid, 4-(9H-fluoren-9-ylmethyl) ester, (3R)- [ACD/Index Name]
959572-96-4 [RN]
Acide (3R)-4-[(9H-fluorén-9-ylméthoxy)carbonyl]-3-thiomorpholinecarboxylique [French] [ACD/IUPAC Name]
MFCD06656463
(3R)-4-[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]THIOMORPHOLINE-3-CARBOXYLIC ACID
(R)-4-(((9H-Fluoren-9-yl)methoxy)carbonyl)thiomorpholine-3-carboxylic acid
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 602.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 318.4±31.5 °C
Index of Refraction: 1.651
Molar Refractivity: 99.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 5.65
ACD/KOC (pH 5.5): 31.98
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 271.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-011  (Modified Grain method)
    Subcooled liquid VP: 6.31E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.307
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2306 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.718E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -13.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7786
   Biowin2 (Non-Linear Model)     :   0.4981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6258  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8254  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0722
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1165
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.41E-007 Pa (6.31E-009 mm Hg)
  Log Koa (Koawin est  ): 16.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57 
       Octanol/air (Koa) model:  2.41E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0741 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.152E+004
      Log Koc:  4.333 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.431E-013  L/mol-sec
  Kb Half-Life at pH 8: 4.044E+010  years  
  Kb Half-Life at pH 7: 4.044E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.111E+012  hours   (8.797E+010 days)
    Half-Life from Model Lake : 2.303E+013  hours   (9.597E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.33e-007       4.27         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.578           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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